A novel approach that combines neural networks, computer docking and quantum mechanical method is developed to design potent aldose reductase inhibitors (ARIs). Neural networks is employed to determine the quantitative structure-activity relationship (QSAR) among the known ARIs. The physical descriptors of the neural networks, such as electronegativity and molar volume, are evaluated with first...

Metropolis Monte Carlo classical simulation and quantum mechanical calculations are performed to obtain the dipole polarizability of liquid benzene. Super-molecular configurations are sampled from NVT Monte Carlo simulation of liquid benzene at room temperature and are used for subsequent quantum mechanical calculations. The auto-correlation function of the energy is used to analyze the statist...

An entirely quantum mechanical approach to diagonalize hermitean matrices has been presented recently. Here, the genuinely quantum mechanical approach is considered in detail for (2× 2) matrices. The method is based on the measurement of quantum mechanical observables which provides the computational resource. In brief, quantum mechanics is able to directly address and output eigenvalues of her...

Dangling bond structures created on H-passivated silicon surfaces offer a novel platform for engineering planar nanoscale circuits, compatible with conventional semiconductor technologies. In this investigation we focus on the electronic structure and quantum transport signatures of dangling bond loops built on H-passivated Si(100) surfaces contacted by carbon nanoribbons, thus leading to a two...

Nearly eight decades after Erwin Schrödinger proposed his famous cat paradox, the boundary between classical and quantum physics is becoming accessible to experimental study in condensed matter systems, in which macroscopic and microscopic degrees of freedom interact with each other. The cavity-embedded-Cooper pair transistor (cCPT) is an ideal candidate for such a study in that it is not only ...

We analyze the entanglement between two matter modes in a hybrid quantum system consisting of a microcavity, a quantum well, and a mechanical oscillator. Although the exciton mode in the quantum well and the mechanical oscillator are initially uncoupled, their interaction through the microcavity field results in an indirect exciton-mode–mechanical-mode coupling. We show that this coupling is a ...

We present an improved quantum mechanical (QM) and molecular mechanical (MM) coupling method for the study of metallic systems. The improved method is based on the earlier work of Choly et al (2005 Phys. Rev. B 71 094101). In this approach, quantum mechanical treatment is spatially confined to a small region, surrounded by a larger molecular mechanical region. This approach is particularly usef...

By coupling a macroscopic mechanical oscillator to two microwave cavities, we simultaneously prepare and monitor a nonclassical steady state of mechanical motion. In each cavity, correlated radiation pressure forces induced by two coherent drives engineer the coupling between the quadratures of light and motion. We, first, demonstrate the ability to perform a continuous quantum nondemolition me...

We propose a hybrid system with quantum mechanical three-body interactions between photons, phonons, and qubit excitations. These interactions take place in a circuit quantum electrodynamical architecture with a superconducting microwave resonator coupled to a transmon qubit whose shunt capacitance is free to mechanically oscillate. We show that this system design features a three-mode polarito...

We analyze the entanglement between two matter modes in a hybrid quantum system consists of a microcavity, a quantum well, and a mechanical oscillator. Although the exciton mode in the quantum well and the mechanical oscillator are initially uncoupled, their interaction through the microcavity field results in an indirect exciton-mechanical mode coupling. We show that this coupling is a Fano-Ag...